3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

C28H29FN2O5S — CID 118170711

IUPAC3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3F)ccc2C)S(O)(O)c2ccccc2O1
InChIInChI=1S/C28H29FN2O5S/c1-3-22-17-31(37(34,35)27-7-5-4-6-26(27)36-22)16-21-13-20(10-8-18(21)2)24(14-28(32)33)23-11-9-19(15-30)12-25(23)29/h4-13,22,24,34-35H,3,14,16-17H2,1-2H3,(H,32,33)
InChIKeyJQYOEGSNYRMJHI-UHFFFAOYSA-N
MW524.61 g/mol
LogP6.31
Rot. Bonds7

About 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 118170711) has the molecular formula C28H29FN2O5S and a molecular weight of 524.61 g/mol. Its IUPAC name is 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID118170711
Molecular FormulaC28H29FN2O5S
Molecular Weight524.61 g/mol
Exact Mass524.18
IUPAC Name3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3F)ccc2C)S(O)(O)c2ccccc2O1
InChIInChI=1S/C28H29FN2O5S/c1-3-22-17-31(37(34,35)27-7-5-4-6-26(27)36-22)16-21-13-20(10-8-18(21)2)24(14-28(32)33)23-11-9-19(15-30)12-25(23)29/h4-13,22,24,34-35H,3,14,16-17H2,1-2H3,(H,32,33)
InChIKeyJQYOEGSNYRMJHI-UHFFFAOYSA-N
XLogP6.31
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 118170711) is 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is CCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3F)ccc2C)S(O)(O)c2ccccc2O1.
What is the InChIKey of 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is JQYOEGSNYRMJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5S/c1-3-22-17-31(37(34,35)27-7-5-4-6-26(27)36-22)16-21-13-20(10-8-18(21)2)24(14-28(32)33)23-11-9-19(15-30)12-25(23)29/h4-13,22,24,34-35H,3,14,16-17H2,1-2H3,(H,32,33).
What are the key properties of 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 524.61 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-fluorophenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 118170711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).